Dear All:
First time post, not an engineer so looking for some hints.
The obabel command line tool using 2.4.1, 2.4.90 or 3.0.0 produces
beautiful SVGs from SMILES format via
obabel -:"SMILES" -o svg
However, when using the library Convert() function in our backend (v3.0.0)
the conversion is unable to deal with rings and is distorted (see image).
Our backendend function is written in Scala using the Java bindings and is
simply
def convert(input: String, inputFormat: String, outputFormat: String):
String = {
mutex.synchronized {
val conversion = new OBConversion
val molecule = new OBMol
conversion.SetInAndOutFormats(inputFormat, outputFormat)
conversion.ReadString(molecule, input)
conversion.WriteString(molecule).trim
}
}
Perhaps I need certain options through the AddOption()? Any clues?
Best regards,
Peter
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